期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 117, 期 11, 页码 2307-2316出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp311596x
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In this work, we present spectroscopic investigations of hydrogen bonded complexes of CHF3 and CHCl3 with p-cresol and p-cyanophenol. The systems were chosen as the potential candidates bound by C-H center dot center dot center dot Y type hydrogen bonds that are known to exhibit unconventional blue shifts in the C-H stretching frequency. The two phenol derivatives chosen offer multiple hydrogen bonding acceptor sites. They also differ from each other in regard to the electron-donating/ withdrawing ability of the para substituents which could dictate the global minimum structure in each case. The complexes were formed using the supersonic jet expansion method and were investigated using a variant of the IR-UV double resonance technique, namely fluorescence depletion IR (FDIR) spectroscopy. It was found that in the case of p-cresol the complexes were C-H center dot center dot center dot pi bound in which the C-H stretch was blue-shifted. In the case of p-cyanophenol the complexes were C-H center dot center dot center dot N bound. In its fluoroform complex the C-H frequency was blue-shifted by 27 cm(-1), whereas the chloroform complex gave an example of zero-shifted hydrogen bond. The ab initio computational studies indicated that for the CHCl3 complexes it is necessary to optimize the structures on the BSSE-corrected PES using the counterpoise method to correctly predict the magnitudes of the C-H frequency shift.
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